[gmx-users] find with which mpi library /environment gromacs was compiled

Mark Abraham Mark.Abraham at anu.edu.au
Tue May 5 18:19:30 CEST 2009

Claus Valka wrote:
> Hello,
> I have a cluster with gromacs compiled. I would like to know which 
> parallel environment I'm using. The version of operating system I use is 
> centos version 5.1. When I open qmon and see the parallel environments 
> that I have at my disposal I can see:
> lam
> mpi
> mpich
> orte
> I do know every command that I typed in order to compile gromacs. First 
> I installed fftw library and then among the various options I compiled 
>  gromacs with --enable-mpi option. Yet I cannot make out from these 
> informations which parallel environment I'm using. Could I somehow find 
> out which one is it?
> I suppose from centos info that I'm using openmpi libraries which are 
> the default, so mpi it is for gromacs as well? 

Maybe. configure will have tried for such libraries in some order, and 
accepted whatever one worked first. The most likely source of 
information is your config.log file, but that might be tricky to 
comprehend. Also if you have built a static executable, you can try 
using something like "nm mdrun_mpi | grep MPI" and see what sorts of 
function names exist.


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